Structure, magnetism, and conductivity in epitaxial Ti-doped {alpha}-Fe{sub 2}O{sub 3} hematite : experiment and density functional theory calculations.

Journal Article · Fri Mar 16 00:00:00 EDT 2007 · Phys. Rev. B

DOI:https://doi.org/10.1103/PhysRevB.75.104412· OSTI ID:914968

Droubay, T; Rosso, K M; Heald, S M; McCready, D E; Wang, C M; Chambers, S A; PNNL,

We explore the feasibility of growing epitaxial Ti-doped {alpha}-Fe{sub 2}O{sub 3} hematite in which Ti(IV) substitutes for Fe(III) preferentially in one magnetic sublattice but not the other. Such a structure has been predicted by first-principles theory to be energetically favorable, and is expected to yield interesting and useful magnetic and electronic properties. However, we find experimentally that a majority of Ti dopants disperse and occupy random cation sites in both magnetic sublattices. Density functional theory predicts that the magnetically ordered and magnetically random structures are nearly isoenergetic.

• Research Organization: Argonne National Lab. (ANL), Argonne, IL (United States)
• Sponsoring Organization: USDOE Office of Science (SC); Gepsciences Division of BES; Stanford Enviornmental Molecular Science Inst.
• DOE Contract Number: DE-AC02-06CH11357
• OSTI ID: 914968
• Report Number(s): ANL/XSD/JA-58741; PRBMDO; TRN: US200817%%41
• Journal Information: Phys. Rev. B, Vol. 75, Issue Mar. 16, 2007; ISSN 0163-1829
• Country of Publication: United States
• Language: ENGLISH

Related Subjects

36 MATERIALS SCIENCE
DENSITY FUNCTIONAL METHOD
HEMATITE
DOPED MATERIALS
TITANIUM
MAGNETISM
EPITAXY
MORPHOLOGY
ELECTRIC CONDUCTIVITY